(11R)-12-(3,4-dichlorobenzoyl)-4-[[3-(difluoromethoxy)phenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C25H22Cl2F2N4O3 — CID 155366442

IUPAC(11R)-12-(3,4-dichlorobenzoyl)-4-[[3-(difluoromethoxy)phenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(Cc1cccc(OC(F)F)c1)CC3
InChIInChI=1S/C25H22Cl2F2N4O3/c1-14-9-21-18(13-32(14)23(34)16-5-6-19(26)20(27)11-16)22-24(35)31(7-8-33(22)30-21)12-15-3-2-4-17(10-15)36-25(28)29/h2-6,10-11,14,25H,7-9,12-13H2,1H3/t14-/m1/s1
InChIKeyDJFCUKQMDFZBSD-CQSZACIVSA-N
MW535.38 g/mol
LogP5.03
Rot. Bonds5

About (11R)-12-(3,4-dichlorobenzoyl)-4-[[3-(difluoromethoxy)phenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(11R)-12-(3,4-dichlorobenzoyl)-4-[[3-(difluoromethoxy)phenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155366442) has the molecular formula C25H22Cl2F2N4O3 and a molecular weight of 535.38 g/mol. Its IUPAC name is (11R)-12-(3,4-dichlorobenzoyl)-4-[[3-(difluoromethoxy)phenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name(11R)-12-(3,4-dichlorobenzoyl)-4-[[3-(difluoromethoxy)phenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID155366442
Molecular FormulaC25H22Cl2F2N4O3
Molecular Weight535.38 g/mol
Exact Mass534.10
IUPAC Name(11R)-12-(3,4-dichlorobenzoyl)-4-[[3-(difluoromethoxy)phenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(Cc1cccc(OC(F)F)c1)CC3
InChIInChI=1S/C25H22Cl2F2N4O3/c1-14-9-21-18(13-32(14)23(34)16-5-6-19(26)20(27)11-16)22-24(35)31(7-8-33(22)30-21)12-15-3-2-4-17(10-15)36-25(28)29/h2-6,10-11,14,25H,7-9,12-13H2,1H3/t14-/m1/s1
InChIKeyDJFCUKQMDFZBSD-CQSZACIVSA-N
XLogP5.03
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.38
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11R)-12-(3,4-dichlorobenzoyl)-4-[[3-(difluoromethoxy)phenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-12-(3,4-dichlorobenzoyl)-4-[[3-(difluoromethoxy)phenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The IUPAC name of (11R)-12-(3,4-dichlorobenzoyl)-4-[[3-(difluoromethoxy)phenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155366442) is (11R)-12-(3,4-dichlorobenzoyl)-4-[[3-(difluoromethoxy)phenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.
What is the SMILES notation for (11R)-12-(3,4-dichlorobenzoyl)-4-[[3-(difluoromethoxy)phenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The canonical SMILES for (11R)-12-(3,4-dichlorobenzoyl)-4-[[3-(difluoromethoxy)phenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is C[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(Cc1cccc(OC(F)F)c1)CC3.
What is the InChIKey of (11R)-12-(3,4-dichlorobenzoyl)-4-[[3-(difluoromethoxy)phenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is DJFCUKQMDFZBSD-CQSZACIVSA-N. The full InChI is InChI=1S/C25H22Cl2F2N4O3/c1-14-9-21-18(13-32(14)23(34)16-5-6-19(26)20(27)11-16)22-24(35)31(7-8-33(22)30-21)12-15-3-2-4-17(10-15)36-25(28)29/h2-6,10-11,14,25H,7-9,12-13H2,1H3/t14-/m1/s1.
What are the key properties of (11R)-12-(3,4-dichlorobenzoyl)-4-[[3-(difluoromethoxy)phenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
(11R)-12-(3,4-dichlorobenzoyl)-4-[[3-(difluoromethoxy)phenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 535.38 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-(3,4-dichlorobenzoyl)-4-[[3-(difluoromethoxy)phenyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 155366442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).